logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05883190

 MMsINC code: MMs02509415
Type: Neutral
Formula: C8H13N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(N)=N
InChI:   InChI=1/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4+,5+,8+/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=92.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.223 g/mol  logS: 0.27332  SlogP: -2.73083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161653  Sterimol/B1: 2.77263  Sterimol/B2: 3.89026  Sterimol/B3: 4.13522
  Sterimol/B4: 5.04818  Sterimol/L: 12.043 
 
 Surface and Volume Properties
  Accessible surface: 430.453  Positive charged surface: 317.403  Negative charged surface: 113.05  Volume: 206.375
  Hydrophobic surface: 139.122  Hydrophilic surface: 291.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02509416
NCID-ZINC05883190